3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid

C14H22N2O3S — CID 119207759

IUPAC3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCCCc1nc(C)c(C(=O)N(CCC(=O)O)C(C)C)s1
InChIInChI=1S/C14H22N2O3S/c1-5-6-11-15-10(4)13(20-11)14(19)16(9(2)3)8-7-12(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyIHOQXKAVMZKFBC-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.73
Rot. Bonds7

About 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid

3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 119207759) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID119207759
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCCCc1nc(C)c(C(=O)N(CCC(=O)O)C(C)C)s1
InChIInChI=1S/C14H22N2O3S/c1-5-6-11-15-10(4)13(20-11)14(19)16(9(2)3)8-7-12(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyIHOQXKAVMZKFBC-UHFFFAOYSA-N
XLogP2.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid
CID 65205936
2-methyl-2-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119199794
2-[2-(dipropylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161161
4-methyl-N-piperidin-4-yl-N,2-dipropyl-1,3-thiazole-5-carboxamide
CID 119824556
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
4-methyl-N-[3-(methylamino)propyl]-2-propyl-1,3-thiazole-5-carboxamide
CID 119431660
N-[3-(4-chlorophenoxy)propyl]-N,4-dimethyl-2-propyl-1,3-thiazole-5-carboxamide
CID 55898225
2-methyl-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 119219168
2-[2-(2-aminopropanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110460143
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid
CID 119191212
3-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 54926881

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid (CID 119207759) is 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid is CCCc1nc(C)c(C(=O)N(CCC(=O)O)C(C)C)s1.
What is the InChIKey of 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is IHOQXKAVMZKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-6-11-15-10(4)13(20-11)14(19)16(9(2)3)8-7-12(17)18/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).